N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 376536
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: C(=O)(N(C(C1CCN(C(=O)CC2=CCCCC2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)CC1=CCCCC1
• InChI: InChI=1S/C28H35N3O2/c1-30(28(33)25-14-8-9-17-29-25)26(20-22-10-4-2-5-11-22)24-15-18-31(19-16-24)27(32)21-23-12-6-3-7-13-23/h2,4-5,8-12,14,17,24,26H,3,6-7,13,15-16,18-21H2,1H3
• InChIKey: QPXIRNRTZPTPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.123127
• LogD (pH = 7.4): 4.1231427
• Log P: 4.123143
• 摩尔折射率: 132.6063 cm^3
• 极化性: 50.84406 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -5.48
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7